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CNS Multiparameter Optimization

Central Nervous System Multiparameter Optimization (CNS MPO)
properties transformation (T0) weight more desirable range (T0 = 1.0) less desirable range (T0 = 0.0)ClogP monotonic decreasing 1.0 ClogP <= 3 ClogP > 5ClogD monotonic decreasing 1.0 ClogD <= 2 ClogD > 4MW monotonic decreasing 1.0 MW <= 360 MW > 500TPSA hump function 1.0 40 < TPSA <= 90 TPSA <= 20; TPSA > 120HBD monotonic decreasing 1.0 HBD <= 0.5 HBD > 3.5pKa monotonic decreasing 1.0 pKa <= 8 pKa > 10Column names: "T0_" and "CNS MPO" = data given in the supplementary material"_t" and "CNS_MPO" = calculated in this workflowData can be accessed as supplementary material at https://pubs.acs.org/doi/10.1021/cn100008cMoving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike PropertiesTravis T. Wager*, Xinjun Hou, Patrick R. Verhoest, and Anabella VillalobosACS Chem. Neurosci. 2010, 1, 6, 435–449Publication Date: March 25, 2010 Sorting reveals that thereare differences in rows 152and 163 that go beyondrounding errors A closer look reveals thatthe difference in CNS MPOscores is mostly caused bythe transformed logDvalues Data from supplementary material Transforms the data according to the published algorithm and calculates the score Join back thetransformed data from the paper to compare it to our transformed valuescalculate the absolute difference between their CNS MPO score and oursExclude the transformed data and CNS MPO score given in the supplementarySort according to difference in our and the author'sCNS MPO scorecalculate difference between the transformed LogDvaluesExcel Reader CNS MPO Joiner Math Formula Column Filter Sorter Math Formula properties transformation (T0) weight more desirable range (T0 = 1.0) less desirable range (T0 = 0.0)ClogP monotonic decreasing 1.0 ClogP <= 3 ClogP > 5ClogD monotonic decreasing 1.0 ClogD <= 2 ClogD > 4MW monotonic decreasing 1.0 MW <= 360 MW > 500TPSA hump function 1.0 40 < TPSA <= 90 TPSA <= 20; TPSA > 120HBD monotonic decreasing 1.0 HBD <= 0.5 HBD > 3.5pKa monotonic decreasing 1.0 pKa <= 8 pKa > 10Column names: "T0_" and "CNS MPO" = data given in the supplementary material"_t" and "CNS_MPO" = calculated in this workflowData can be accessed as supplementary material at https://pubs.acs.org/doi/10.1021/cn100008cMoving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike PropertiesTravis T. Wager*, Xinjun Hou, Patrick R. Verhoest, and Anabella VillalobosACS Chem. Neurosci. 2010, 1, 6, 435–449Publication Date: March 25, 2010 Sorting reveals that thereare differences in rows 152and 163 that go beyondrounding errors A closer look reveals thatthe difference in CNS MPOscores is mostly caused bythe transformed logDvalues Data from supplementary material Transforms the data according to the published algorithm and calculates the score Join back thetransformed data from the paper to compare it to our transformed valuescalculate the absolute difference between their CNS MPO score and oursExclude the transformed data and CNS MPO score given in the supplementarySort according to difference in our and the author'sCNS MPO scorecalculate difference between the transformed LogDvaluesExcel Reader CNS MPO Joiner Math Formula Column Filter Sorter Math Formula

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Created by: alice.krebs
Created at: 2022-01-05
On NodePit since: 2022-01-25
Last update: 2024-04-28
Created with KNIME version: v4.5.2
Tags: Life SciencesMultiparameter OptimizationPfizerCentral Nervous System

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